(2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine

C13H15BrN4O — CID 167973834

IUPAC(2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine
SMILESBrc1cncc(CN[C@H]2CCO[C@@H]2c2ccn[nH]2)c1
InChIInChI=1S/C13H15BrN4O/c14-10-5-9(6-15-8-10)7-16-11-2-4-19-13(11)12-1-3-17-18-12/h1,3,5-6,8,11,13,16H,2,4,7H2,(H,17,18)/t11-,13-/m0/s1
InChIKeyGOWQJPGALFNCFE-AAEUAGOBSA-N
MW323.19 g/mol
LogP2.19
Rot. Bonds4

About (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine

(2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine (PubChem CID 167973834) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine
PubChem CID167973834
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name(2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine
SMILESBrc1cncc(CN[C@H]2CCO[C@@H]2c2ccn[nH]2)c1
InChIInChI=1S/C13H15BrN4O/c14-10-5-9(6-15-8-10)7-16-11-2-4-19-13(11)12-1-3-17-18-12/h1,3,5-6,8,11,13,16H,2,4,7H2,(H,17,18)/t11-,13-/m0/s1
InChIKeyGOWQJPGALFNCFE-AAEUAGOBSA-N
XLogP2.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine (CID 167973834) is (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine is Brc1cncc(CN[C@H]2CCO[C@@H]2c2ccn[nH]2)c1.
What is the InChIKey of (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine?
The InChIKey is GOWQJPGALFNCFE-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15BrN4O/c14-10-5-9(6-15-8-10)7-16-11-2-4-19-13(11)12-1-3-17-18-12/h1,3,5-6,8,11,13,16H,2,4,7H2,(H,17,18)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine?
(2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine has a molecular weight of 323.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-bromo-3-pyridinyl)methyl]-2-(1H-pyrazol-5-yl)oxolan-3-amine is sourced from PubChem (CID 167973834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).